2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C22H19ClN2O2S — CID 1002877

IUPAC2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCC3)cc1
InChIInChI=1S/C22H19ClN2O2S/c1-13-9-11-14(12-10-13)24-21(27)19-16-6-4-8-18(16)28-22(19)25-20(26)15-5-2-3-7-17(15)23/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,24,27)(H,25,26)
InChIKeyRZXSHJQPKTUJCH-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.70
Rot. Bonds4

About 2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 1002877) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID1002877
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCC3)cc1
InChIInChI=1S/C22H19ClN2O2S/c1-13-9-11-14(12-10-13)24-21(27)19-16-6-4-8-18(16)28-22(19)25-20(26)15-5-2-3-7-17(15)23/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,24,27)(H,25,26)
InChIKeyRZXSHJQPKTUJCH-UHFFFAOYSA-N
XLogP5.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 1002877) is 2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCC3)cc1.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is RZXSHJQPKTUJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-13-9-11-14(12-10-13)24-21(27)19-16-6-4-8-18(16)28-22(19)25-20(26)15-5-2-3-7-17(15)23/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 410.93 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 1002877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).